Publikationsliste Prof. Dr. Carolin König
Zeige Ergebnisse 21 - 30 von 35
2018
Skånberg R, König C, Norman P, Linares M, Jönnsen D, Hotz I et al. VIA-MD: Visual Interactive Analysis of Molecular Dynamics. in MolVa: Workshop on Molecular Graphics and Visual Analysis of Molecular Data. 2018. S. 19-27 doi: 10.2312/molva.20181102
2016
König C, Hansen MB, Godtliebsen IH, Christiansen O. FALCON: A method for flexible adaptation of local coordinates of nuclei. Journal of Chemical Physics. 2016 Feb 21;144(7):074108. doi: 10.1063/1.4941846
König C, Christiansen O. Linear-scaling generation of potential energy surfaces using a double incremental expansion. Journal of Chemical Physics. 2016 Aug 14;145(6):064105. doi: 10.1063/1.4960189
2015
Klinting EL, König C, Christiansen O. Hybrid Optimized and Localized Vibrational Coordinates. Journal of Physical Chemistry A. 2015 Okt 8;119(44):11007-11021. doi: 10.1021/acs.jpca.5b08496
König C, Christiansen O. Automatic determination of important mode-mode correlations in many-mode vibrational wave functions. Journal of Chemical Physics. 2015 Apr 14;142(14):144115. doi: 10.1063/1.4916518
2014
Barton D, König C, Neugebauer J. Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations. Journal of Chemical Physics. 2014 Okt 28;141(16):164115. doi: 10.1063/1.4898665
Daday C, König C, Neugebauer J, Filippi C. Wavefunction-in-Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities? CHEMPHYSCHEM. 2014 Okt 20;15(18):3892. doi: 10.1002/cphc.201402459, 10.1002/cphc.201402767
2013
Daday C, König C, Valsson O, Neugebauer J, Filippi C. State-specific embedding potentials for excitation-energy calculations. Journal of Chemical Theory and Computation. 2013. doi: 10.1021/ct400086a
König C, Schlüter N, Neugebauer J. Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation. Journal of Chemical Physics. 2013. doi: 10.1063/1.4774117
König C, Neugebauer J. Exciton coupling mechanisms analyzed with subsystem TDDFT: Direct vs pseudo exchange effects. Journal of Physical Chemistry B. 2013. doi: 10.1021/jp3105419
